(3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H16Cl2N2O3 — CID 11909871

IUPAC(3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C17H16Cl2N2O3/c18-9-6-7-11(12(19)8-9)14-13-15(24-20-14)17(23)21(16(13)22)10-4-2-1-3-5-10/h6-8,10,13,15H,1-5H2/t13-,15+/m1/s1
InChIKeyHPGGHIHAGQKZMY-HIFRSBDPSA-N
MW367.23 g/mol
LogP3.41
Rot. Bonds2

About (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11909871) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11909871
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name(3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C17H16Cl2N2O3/c18-9-6-7-11(12(19)8-9)14-13-15(24-20-14)17(23)21(16(13)22)10-4-2-1-3-5-10/h6-8,10,13,15H,1-5H2/t13-,15+/m1/s1
InChIKeyHPGGHIHAGQKZMY-HIFRSBDPSA-N
XLogP3.41
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11909871) is (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2C(c3ccc(Cl)cc3Cl)=NO[C@@H]2C(=O)N1C1CCCCC1.
What is the InChIKey of (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is HPGGHIHAGQKZMY-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c18-9-6-7-11(12(19)8-9)14-13-15(24-20-14)17(23)21(16(13)22)10-4-2-1-3-5-10/h6-8,10,13,15H,1-5H2/t13-,15+/m1/s1.
What are the key properties of (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 367.23 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-cyclohexyl-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11909871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).